(2-tert-butyl-4-methoxyphenyl) 2-(1-adamantyl)acetate

C23H32O3 — CID 159232362

IUPAC(2-tert-butyl-4-methoxyphenyl) 2-(1-adamantyl)acetate
SMILESCOc1ccc(OC(=O)CC23CC4CC(CC(C4)C2)C3)c(C(C)(C)C)c1
InChIInChI=1S/C23H32O3/c1-22(2,3)19-10-18(25-4)5-6-20(19)26-21(24)14-23-11-15-7-16(12-23)9-17(8-15)13-23/h5-6,10,15-17H,7-9,11-14H2,1-4H3
InChIKeyKTBJHOBXHAFOAD-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.50
Rot. Bonds4

About (2-tert-butyl-4-methoxyphenyl) 2-(1-adamantyl)acetate

(2-tert-butyl-4-methoxyphenyl) 2-(1-adamantyl)acetate (PubChem CID 159232362) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (2-tert-butyl-4-methoxyphenyl) 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name(2-tert-butyl-4-methoxyphenyl) 2-(1-adamantyl)acetate
PubChem CID159232362
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(2-tert-butyl-4-methoxyphenyl) 2-(1-adamantyl)acetate
SMILESCOc1ccc(OC(=O)CC23CC4CC(CC(C4)C2)C3)c(C(C)(C)C)c1
InChIInChI=1S/C23H32O3/c1-22(2,3)19-10-18(25-4)5-6-20(19)26-21(24)14-23-11-15-7-16(12-23)9-17(8-15)13-23/h5-6,10,15-17H,7-9,11-14H2,1-4H3
InChIKeyKTBJHOBXHAFOAD-UHFFFAOYSA-N
XLogP5.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(2-tert-butyl-4-methoxyphenyl) carbonate
CID 168985154
(2-tert-butyl-4-methoxyphenyl) 2-(2,4,5-trifluorophenyl)acetate
CID 135369091
1-(1-adamantylamino)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
CID 132585840
(2-tert-butyl-4-methoxyphenyl) 3-(4-fluorophenyl)propanoate
CID 135369086
(2-tert-butyl-4-methoxyphenyl) 2-phenylpropanoate
CID 135368910
(4-chloronaphthalen-1-yl) 2-(1-adamantyl)acetate
CID 7919987
N-(1-adamantylmethyl)-3-(2,5-dimethoxyphenyl)propanamide
CID 46563293
2-(2-tert-butyl-4-methoxyphenoxy)-1-cyclopentylethanone
CID 104751738
3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid
CID 16771116
(2,3,6-trimethylphenyl) 2-(1-adamantyl)acetate
CID 7935422
2-(1-adamantyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372321
2-(1-adamantylsulfanyl)-1-(2,4-dimethoxyphenyl)ethanone
CID 8513275

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-methoxyphenyl) 2-(1-adamantyl)acetate?
The IUPAC name of (2-tert-butyl-4-methoxyphenyl) 2-(1-adamantyl)acetate (CID 159232362) is (2-tert-butyl-4-methoxyphenyl) 2-(1-adamantyl)acetate.
What is the SMILES notation for (2-tert-butyl-4-methoxyphenyl) 2-(1-adamantyl)acetate?
The canonical SMILES for (2-tert-butyl-4-methoxyphenyl) 2-(1-adamantyl)acetate is COc1ccc(OC(=O)CC23CC4CC(CC(C4)C2)C3)c(C(C)(C)C)c1.
What is the InChIKey of (2-tert-butyl-4-methoxyphenyl) 2-(1-adamantyl)acetate?
The InChIKey is KTBJHOBXHAFOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O3/c1-22(2,3)19-10-18(25-4)5-6-20(19)26-21(24)14-23-11-15-7-16(12-23)9-17(8-15)13-23/h5-6,10,15-17H,7-9,11-14H2,1-4H3.
What are the key properties of (2-tert-butyl-4-methoxyphenyl) 2-(1-adamantyl)acetate?
(2-tert-butyl-4-methoxyphenyl) 2-(1-adamantyl)acetate has a molecular weight of 356.51 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-methoxyphenyl) 2-(1-adamantyl)acetate is sourced from PubChem (CID 159232362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).